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CAS 2461-80-5 Bis(benzoylmethyl) Sulfide molecular structure lightbox
CAS RN: 2461-80-5

Bis(benzoylmethyl) Sulfide

  • Product code: SSC-119491
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2461-80-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >95% 0 Out of Stock Beijing Inquiry

2461-80-5 / 2-phenacylsulfanyl-1-phenylethanone

Standard CAS: 2461-80-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2461-80-5
Multi CAS
No
Molecular Formula
C16H14O2S
Molecular Weight
270.300000
Exact Mass
270.071451
SMILES
C1=CC=C(C=C1)C(=O)CSCC(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H14O2S/c17-15(13-7-3-1-4-8-13)11-19-12-16(18)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKey
LHSKVFSCEMNSEC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
78.87
TPSA
34.14

LogP / Solubility

WLOGP
3.49
MLOGP
3.08
XLogP3
3.7
Consensus LogP
3.42
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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